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COMGENEX-ZINC04756304

 MMsINC code: MMs01158249
Type: Neutral
Formula: C19H20BrN3O
SMILES:   BrC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccccc1O
InChI:   InChI=1/C19H20BrN3O/c20-13-10-11-17-22-18(15-8-4-5-9-16(15)24)19(23(17)12-13)21-14-6-2-1-3-7-14/h4-5,8-12,14,21,24H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.293 g/mol  logS: -5.38689  SlogP: 5.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545645  Sterimol/B1: 2.54352  Sterimol/B2: 3.27829  Sterimol/B3: 3.27992
  Sterimol/B4: 9.27436  Sterimol/L: 14.6069 
 
 Surface and Volume Properties
  Accessible surface: 564.804  Positive charged surface: 320.3  Negative charged surface: 244.504  Volume: 329.125
  Hydrophobic surface: 512.404  Hydrophilic surface: 52.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.